[Pw_forum] example25 and LDA+U forces

Kevin Chan kchan at civet.berkeley.edu
Fri Jul 21 02:39:55 CEST 2006


Hello,

I am new to pwscf.  I have been looking at example25, and I am confused 
because the README does not seem to correspond to the reference output 
files, or my results.  For example, how does one conclude from 
feo_user_ns.out that the result is an insulator?  The "correction for 
metals" energy term is larger in magnitude than say, feo_LDA.out.  Also, 
in feo_wannier.out, I don't see how the d occupations are close to 0 or 1.

My other question is, is the correct calculation of the forces in LDA+U 
implemented?

Thank you for your assistance.

Kevin Chan




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